2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol

C9H11F2NO3 — CID 131296341

IUPAC2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol
SMILESN[C@H](c1cc(O)ccc1O)C(F)(F)CO
InChIInChI=1S/C9H11F2NO3/c10-9(11,4-13)8(12)6-3-5(14)1-2-7(6)15/h1-3,8,13-15H,4,12H2/t8-/m1/s1
InChIKeyIKIVKYOUUOFEQQ-MRVPVSSYSA-N
MW219.19 g/mol
LogP0.73
Rot. Bonds3

About 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol

2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol (PubChem CID 131296341) has the molecular formula C9H11F2NO3 and a molecular weight of 219.19 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol
PubChem CID131296341
Molecular FormulaC9H11F2NO3
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol
SMILESN[C@H](c1cc(O)ccc1O)C(F)(F)CO
InChIInChI=1S/C9H11F2NO3/c10-9(11,4-13)8(12)6-3-5(14)1-2-7(6)15/h1-3,8,13-15H,4,12H2/t8-/m1/s1
InChIKeyIKIVKYOUUOFEQQ-MRVPVSSYSA-N
XLogP0.73
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol
CID 131525992
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-fluorophenol
CID 131559931
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-bromophenol;hydrochloride
CID 171239039
2-[(1R)-1-amino-2,2,2-trifluoroethyl]benzene-1,4-diol
CID 66510904
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,2,3-triol
CID 131542064
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171246564
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]phenol
CID 131102833
2-[(1R)-1-amino-3,3,3-trifluoropropyl]benzene-1,4-diol
CID 131515495
(3R)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131518371
(3S)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131266456
2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol?
The IUPAC name of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol (CID 131296341) is 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol?
The canonical SMILES for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol is N[C@H](c1cc(O)ccc1O)C(F)(F)CO.
What is the InChIKey of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol?
The InChIKey is IKIVKYOUUOFEQQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11F2NO3/c10-9(11,4-13)8(12)6-3-5(14)1-2-7(6)15/h1-3,8,13-15H,4,12H2/t8-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol?
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol has a molecular weight of 219.19 g/mol, XLogP of 0.73, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzene-1,4-diol is sourced from PubChem (CID 131296341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).